Molecule card · MolClass #21446

3027

3027: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21446
InChIKey: PLMBQUQDZKICNQ-KGLIPLIRSA-N
Canonical SMILES: NC(=N)c3nnc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))s3
Standard InChI: InChI=1S/C20H29N7O4S/c21-17(22)19-26-25-15(32-19)10-24-18(30)14-7-4-8-27(14)20(31)13(23-11-16(28)29)9-12-5-2-1-3-6-12/h4,7,12-14,23H,1-3,5-6,8-11H2,(H3,21,22)(H,24,30)(H,28,29)/t13-,14+/m1/s1
Stored Murcko scaffold: n1nc(sc1)CN[CH]C2C=CCN2[CH]CCC3CCCCC3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 202.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.654; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3027